(2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C27H33Cl2FN6O3 — CID 118884008

IUPAC(2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C4CC4)C[C@H]3F)c(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H33Cl2FN6O3/c1-14-23(15(2)39-35-14)25-24(29)27(32-22-8-9-36(12-21(22)30)16-4-5-16)34-26(33-25)19-10-18(6-7-20(19)28)38-13-17(37)11-31-3/h6-7,10,16-17,21-22,31,37H,4-5,8-9,11-13H2,1-3H3,(H,32,33,34)/t17-,21-,22+/m1/s1
InChIKeySBECTIJUEGWKSV-YHYVQYDKSA-N
MW579.50 g/mol
LogP4.67
Rot. Bonds10

About (2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118884008) has the molecular formula C27H33Cl2FN6O3 and a molecular weight of 579.50 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118884008
Molecular FormulaC27H33Cl2FN6O3
Molecular Weight579.50 g/mol
Exact Mass578.20
IUPAC Name(2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C4CC4)C[C@H]3F)c(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C27H33Cl2FN6O3/c1-14-23(15(2)39-35-14)25-24(29)27(32-22-8-9-36(12-21(22)30)16-4-5-16)34-26(33-25)19-10-18(6-7-20(19)28)38-13-17(37)11-31-3/h6-7,10,16-17,21-22,31,37H,4-5,8-9,11-13H2,1-3H3,(H,32,33,34)/t17-,21-,22+/m1/s1
InChIKeySBECTIJUEGWKSV-YHYVQYDKSA-N
XLogP4.67
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.50
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118884008) is (2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C4CC4)C[C@H]3F)c(Cl)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is SBECTIJUEGWKSV-YHYVQYDKSA-N. The full InChI is InChI=1S/C27H33Cl2FN6O3/c1-14-23(15(2)39-35-14)25-24(29)27(32-22-8-9-36(12-21(22)30)16-4-5-16)34-26(33-25)19-10-18(6-7-20(19)28)38-13-17(37)11-31-3/h6-7,10,16-17,21-22,31,37H,4-5,8-9,11-13H2,1-3H3,(H,32,33,34)/t17-,21-,22+/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 579.50 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[5-chloro-4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118884008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).